4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid

C17H18N4O3 — CID 43815429

IUPAC4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid
SMILESCc1ccc2cc(C#N)c(NCCNC(=O)CCC(=O)O)nc2c1
InChIInChI=1S/C17H18N4O3/c1-11-2-3-12-9-13(10-18)17(21-14(12)8-11)20-7-6-19-15(22)4-5-16(23)24/h2-3,8-9H,4-7H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyNASUZWKIDAXZQA-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.81
Rot. Bonds7

About 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid

4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid (PubChem CID 43815429) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid
PubChem CID43815429
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid
SMILESCc1ccc2cc(C#N)c(NCCNC(=O)CCC(=O)O)nc2c1
InChIInChI=1S/C17H18N4O3/c1-11-2-3-12-9-13(10-18)17(21-14(12)8-11)20-7-6-19-15(22)4-5-16(23)24/h2-3,8-9H,4-7H2,1H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyNASUZWKIDAXZQA-UHFFFAOYSA-N
XLogP1.81
TPSA115.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-Cyano-6,7-dimethyl-quinolin-2-ylamino)-ethyl]-propionamide
CID 3221712
2-acetamido-N-[2-(diethylamino)-4-methylquinolin-6-yl]acetamide
CID 3238048
(E)-2-cyano-3-[2-(diethylamino)-7-methylquinolin-3-yl]prop-2-enamide
CID 6176893
N-butyl-N-methyl-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide
CID 16188609
N-{2-[butyl(ethyl)amino]ethyl}-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]succinamide
CID 16188610
N-butyl-N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)succinamide
CID 16189260
N-Butyl-N'-[4-methyl-2-(4-methylpiperidin-1-YL)quinolin-6-YL]butanediamide
CID 16193932
(R)-2-((S)-4-(2-(2-(dimethylamino)quinolin-4-yl)ethylamino)-2-isopropyl-4-oxobutanamido)-3-oxopropanoic acid
CID 49864419
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
N-Butyl-N'-[4-methyl-2-(4-methylpiperazin-1-YL)quinolin-6-YL]butanediamide
CID 16188470
N-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]cyclopropanecarboxamide
CID 648434
N-[3-(3-Cyano-5,7-dimethyl-quinolin-2-ylamino)-propyl]-succinamic acid
CID 653460

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid (CID 43815429) is 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid is Cc1ccc2cc(C#N)c(NCCNC(=O)CCC(=O)O)nc2c1.
What is the InChIKey of 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid?
The InChIKey is NASUZWKIDAXZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-2-3-12-9-13(10-18)17(21-14(12)8-11)20-7-6-19-15(22)4-5-16(23)24/h2-3,8-9H,4-7H2,1H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid?
4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43815429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).